[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

C28H32N2O7 — CID 3628832

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (PubChem CID 3628832) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.

Molecular Properties

• Compound Name: [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
• PubChem CID: 3628832
• Molecular Formula: C28H32N2O7
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.22
• IUPAC Name: [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
• SMILES: COc1cc(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C28H32N2O7/c1-28(2)21-7-5-6-8-22(21)29(3)25(28)16-20(31)17-37-27(33)19-9-10-23(24(15-19)34-4)36-18-26(32)30-11-13-35-14-12-30/h5-10,15-16H,11-14,17-18H2,1-4H3
• InChIKey: NYFAHAWDSBFYJY-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?

The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (CID 3628832) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.

What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?

The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is COc1cc(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?

The InChIKey is NYFAHAWDSBFYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-28(2)21-7-5-6-8-22(21)29(3)25(28)16-20(31)17-37-27(33)19-9-10-23(24(15-19)34-4)36-18-26(32)30-11-13-35-14-12-30/h5-10,15-16H,11-14,17-18H2,1-4H3.

What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate has a molecular weight of 508.57 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is sourced from PubChem (CID 3628832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).